1,6-dihydroxyhexyl (9Z,12Z)-octadeca-9,12-dienoate

C24H44O4 — CID 140562104

IUPAC1,6-dihydroxyhexyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(O)CCCCCO
InChIInChI=1S/C24H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(26)28-24(27)21-18-16-19-22-25/h6-7,9-10,24-25,27H,2-5,8,11-22H2,1H3/b7-6-,10-9-
InChIKeyUPFFEHMLUKJHFL-HZJYTTRNSA-N
MW396.61 g/mol
LogP6.21
Rot. Bonds20

About 1,6-dihydroxyhexyl (9Z,12Z)-octadeca-9,12-dienoate

1,6-dihydroxyhexyl (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 140562104) has the molecular formula C24H44O4 and a molecular weight of 396.61 g/mol. Its IUPAC name is 1,6-dihydroxyhexyl (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name1,6-dihydroxyhexyl (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID140562104
Molecular FormulaC24H44O4
Molecular Weight396.61 g/mol
Exact Mass396.32
IUPAC Name1,6-dihydroxyhexyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(O)CCCCCO
InChIInChI=1S/C24H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(26)28-24(27)21-18-16-19-22-25/h6-7,9-10,24-25,27H,2-5,8,11-22H2,1H3/b7-6-,10-9-
InChIKeyUPFFEHMLUKJHFL-HZJYTTRNSA-N
XLogP6.21
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.61
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-hydroxyhexyl (Z)-octadec-9-enoate
CID 88844535
decan-2-yl (9Z,12Z)-octadeca-9,12-dienoate
CID 174941829
dodecan-1-ol;octadec-9-en-1-ol;octan-1-ol;propan-2-yl hexadecanoate
CID 173235409
[(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] docosanoate
CID 157004764
(1,3-dihydroxy-3-methylbutyl) (9Z,12Z)-octadeca-9,12-dienoate
CID 171477265
1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 141440294
2-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyicosanoic acid
CID 134754467
2-[(13Z,16Z)-docosa-13,16-dienoyl]oxyoctadecanoic acid
CID 134737432
2-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid
CID 134734518
2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyicosanoic acid
CID 134728858
15-hydroxypentadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166097713
29-hydroxynonacosyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166098254

Frequently Asked Questions

What is the IUPAC name of 1,6-dihydroxyhexyl (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of 1,6-dihydroxyhexyl (9Z,12Z)-octadeca-9,12-dienoate (CID 140562104) is 1,6-dihydroxyhexyl (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for 1,6-dihydroxyhexyl (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for 1,6-dihydroxyhexyl (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(O)CCCCCO.
What is the InChIKey of 1,6-dihydroxyhexyl (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is UPFFEHMLUKJHFL-HZJYTTRNSA-N. The full InChI is InChI=1S/C24H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(26)28-24(27)21-18-16-19-22-25/h6-7,9-10,24-25,27H,2-5,8,11-22H2,1H3/b7-6-,10-9-.
What are the key properties of 1,6-dihydroxyhexyl (9Z,12Z)-octadeca-9,12-dienoate?
1,6-dihydroxyhexyl (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 396.61 g/mol, XLogP of 6.21, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dihydroxyhexyl (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 140562104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).